Molecule

ID:61550

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₆
Molecular Mass
295.24812
Exact Mass
295.08043515
Charge
0
InChI
InChI=1S/C12H11N3O5.H2O/c1-18-8-6-9(19-2)15-12(14-8)20-7-4-3-5-13-10(7)11(16)17;/h3-6H,1-2H3,(H,16,17);1H2
InChIKey
GKHNNTOQVPMCRW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)Oc1cccnc1C(=O)O.O
Isomeric Smiles
c1(nc(cc(n1)OC)OC)Oc1c(C(=O)O)nccc1.O
Calculated Properties
JChem
Acid pKa
1.1185591
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.3243758
LogD (pH = 7.4)
-1.149894
Log P
0.68216765
Molar Refractivity
67.1898
Polarizability
25.512466
Polar Surface Area
103.66
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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